5-(6-benzo[f][1,10]phenanthrolin-11-yl-2-pyridinyl)-23,23-dimethyl-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene

C46H29N5 — CID 121368524

IUPAC5-(6-benzo[f][1,10]phenanthrolin-11-yl-2-pyridinyl)-23,23-dimethyl-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4c4cc(-c5cccc(-c6ccc7c8ccccc8c8cccnc8c7n6)n5)cnc4c3nc21
InChIInChI=1S/C46H29N5/c1-46(2)37-17-8-7-15-31(37)36-24-35-30-14-6-5-13-29(30)34-23-26(25-48-42(34)44(35)51-45(36)46)38-18-9-19-39(49-38)40-21-20-33-28-12-4-3-11-27(28)32-16-10-22-47-41(32)43(33)50-40/h3-25H,1-2H3
InChIKeyYPRZDODYDNSEMC-UHFFFAOYSA-N
MW651.77 g/mol
LogP11.22
Rot. Bonds2

About 5-(6-benzo[f][1,10]phenanthrolin-11-yl-2-pyridinyl)-23,23-dimethyl-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene

5-(6-benzo[f][1,10]phenanthrolin-11-yl-2-pyridinyl)-23,23-dimethyl-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene (PubChem CID 121368524) has the molecular formula C46H29N5 and a molecular weight of 651.77 g/mol. Its IUPAC name is 5-(6-benzo[f][1,10]phenanthrolin-11-yl-2-pyridinyl)-23,23-dimethyl-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene.

Molecular Properties

Compound Name5-(6-benzo[f][1,10]phenanthrolin-11-yl-2-pyridinyl)-23,23-dimethyl-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
PubChem CID121368524
Molecular FormulaC46H29N5
Molecular Weight651.77 g/mol
Exact Mass651.24
IUPAC Name5-(6-benzo[f][1,10]phenanthrolin-11-yl-2-pyridinyl)-23,23-dimethyl-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4c4cc(-c5cccc(-c6ccc7c8ccccc8c8cccnc8c7n6)n5)cnc4c3nc21
InChIInChI=1S/C46H29N5/c1-46(2)37-17-8-7-15-31(37)36-24-35-30-14-6-5-13-29(30)34-23-26(25-48-42(34)44(35)51-45(36)46)38-18-9-19-39(49-38)40-21-20-33-28-12-4-3-11-27(28)32-16-10-22-47-41(32)43(33)50-40/h3-25H,1-2H3
InChIKeyYPRZDODYDNSEMC-UHFFFAOYSA-N
XLogP11.22
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.77
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-(6-benzo[f][1,10]phenanthrolin-11-yl-2-pyridinyl)-23,23-dimethyl-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene with MolForge

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Related Compounds

11-[6-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)-3-pyridinyl]benzo[f][1,10]phenanthroline
CID 121368521
11-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)benzo[f][1,10]phenanthroline
CID 121368489
3-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 118474143
10-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[f][1,10]phenanthroline
CID 121368463
5-(9,9-dimethylfluoren-2-yl)-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene
CID 137491058
3-[4-[4-[6-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 118476850
2,4-bis(9,9-dimethylfluoren-2-yl)-6-(4-pyridin-3-ylphenyl)benzo[h]quinoline
CID 70836427
9,9-dimethyl-N-[4-(3-phenanthro[9,10-b]pyrazin-3-ylphenyl)phenyl]fluoren-2-amine
CID 175703118
2-[3-[6-(9,9-dimethylfluoren-1-yl)-9-phenylcarbazol-3-yl]phenyl]phenanthro[9,10-b]pyridine
CID 145327805
7-phenylbenzo[f][4,7]phenanthroline
CID 169052915
2-(9,9-dimethylfluoren-2-yl)-9-pyrazin-2-yl-1,10-phenanthroline
CID 134167303
3-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-pyridinyl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine
CID 176622537

Frequently Asked Questions

What is the IUPAC name of 5-(6-benzo[f][1,10]phenanthrolin-11-yl-2-pyridinyl)-23,23-dimethyl-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene?
The IUPAC name of 5-(6-benzo[f][1,10]phenanthrolin-11-yl-2-pyridinyl)-23,23-dimethyl-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene (CID 121368524) is 5-(6-benzo[f][1,10]phenanthrolin-11-yl-2-pyridinyl)-23,23-dimethyl-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene.
What is the SMILES notation for 5-(6-benzo[f][1,10]phenanthrolin-11-yl-2-pyridinyl)-23,23-dimethyl-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene?
The canonical SMILES for 5-(6-benzo[f][1,10]phenanthrolin-11-yl-2-pyridinyl)-23,23-dimethyl-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene is CC1(C)c2ccccc2-c2cc3c4ccccc4c4cc(-c5cccc(-c6ccc7c8ccccc8c8cccnc8c7n6)n5)cnc4c3nc21.
What is the InChIKey of 5-(6-benzo[f][1,10]phenanthrolin-11-yl-2-pyridinyl)-23,23-dimethyl-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene?
The InChIKey is YPRZDODYDNSEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N5/c1-46(2)37-17-8-7-15-31(37)36-24-35-30-14-6-5-13-29(30)34-23-26(25-48-42(34)44(35)51-45(36)46)38-18-9-19-39(49-38)40-21-20-33-28-12-4-3-11-27(28)32-16-10-22-47-41(32)43(33)50-40/h3-25H,1-2H3.
What are the key properties of 5-(6-benzo[f][1,10]phenanthrolin-11-yl-2-pyridinyl)-23,23-dimethyl-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene?
5-(6-benzo[f][1,10]phenanthrolin-11-yl-2-pyridinyl)-23,23-dimethyl-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene has a molecular weight of 651.77 g/mol, XLogP of 11.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-benzo[f][1,10]phenanthrolin-11-yl-2-pyridinyl)-23,23-dimethyl-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene is sourced from PubChem (CID 121368524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).